2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 825028
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2nc(n(c2c(NC(=O)c2c(OC)cccc2)c1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCc1cn2c(n1)SCC2)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H26N6O3S/c1-4-21-28-18-11-15(23(32)26-13-16-14-31-9-10-35-25(31)27-16)12-19(22(18)30(21)2)29-24(33)17-7-5-6-8-20(17)34-3/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,26,32)(H,29,33)
• InChIKey: DCRYRPXBEYZLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.422044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.852957
• LogD (pH = 7.4): 3.1036289
• Log P: 3.1077185
• 摩尔折射率: 137.3129 cm^3
• 极化性: 52.165764 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.24
• LOG S: -7.08
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5